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State-to-state photodissociation of CO( = 0 and 1) at 157 nm the O(D) + CO(Σ) channel was studied by using the sliced velocity map imaging technique. Both the O(D) and CO(Σ) products were detected by (2 + 1) resonance enhanced multiphoton ionization (REMPI). Detection of CO the Σ ←← Σ transition allowed ro-vibrational state-selective detection, and combined with imaging, the fragment energy and angular distributions have been derived. For CO( = 0 and 1|) products from the CO( = 0) molecule, the angular distributions of low- CO display positive anisotropic parameters (about 0.8); with increasing, the product anisotropic parameters gradually reduce to zero. While for CO( = 0 and 1|) products from the vibrational excited CO( = 1) molecule, the angular distributions of low- CO also display positive anisotropic parameters; with increasing, the product anisotropic parameters first decrease to zero and then become negative (about -0.5). Experimental results show that the observed variation of the product angular distribution with the rotational quantum number of CO is consistent with trends predicted by a classical model for non-axial fragment recoil. The results support advanced theoretical predictions of a predominantly parallel transition to the bent 2A' excited state of CO, where bending introduces torque during the direct dissociation process.
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http://dx.doi.org/10.1039/d2cp04020d | DOI Listing |
J Comput Chem
January 2025
Department of Physics, Sakarya University, Sakarya, Turkey.
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December 2024
School of Biological Science and Medical Engineering, Southeast University; Mathematical Sciences Department, Worcester Polytechnic Institute.
Quantifying the mechanical properties of coronary arterial walls could provide meaningful information for the diagnosis, management, and treatment of coronary artery diseases. Since patient-specific coronary samples are not available for patients requiring continuous monitoring, direct experimental testing of vessel material properties becomes impossible. Current coronary models typically use material parameters from available literature, leading to significant mechanical stress/strain calculation errors.
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Department of Chemistry, Ohio State University, 100 West 18th Avenue, Columbus, Ohio 43210, USA.
A simplified theoretical description of multiple-quantum excitation and mixing for nuclear magnetic resonance of half-integer quadrupolar nuclei is presented. The approach recasts the multiple-quantum nutation behavior in terms of reduced excitation and mixing curves through a scaling of the first-order offset frequency by the quadrupolar coupling constant. The two-dimensional correlation of the static first-order anisotropic line shape to the second-order anisotropic magic-angle-spinning (MAS) line shape is utilized to transform the three-dimensional integral over the three Euler angles into a single integral over the dimensionless first-order offset parameter.
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Graduate School of Science and Engineering, Yamagata University, Yamagata, Japan.
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The Powder X-ray diffraction (PXRD) data of Nelumbo Nucifera fibre is utilized to study multifaceted properties. Rietveld refinement was carried out along with cellulose phase. The crystallite size was computed using the Scherrer equation, and through first principle calculations, it has been illustrated and concluded that the size is not ellipsoidal, as previously suggested by other researchers; rather, it exhibits a multidimensional shape.
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